2-fluoro(2H4)benzoic acid

• ChemBase ID: 169085
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: c1ccc(c(c1)C(=O)O)F
• Canonical SMILES: OC(=O)c1ccccc1F
• InChI: InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: NSTREUWFTAOOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro(^2H₄)benzoic acid
• IUPAC Traditional name: 2-fluoro(^2H₄)benzoic acid
• Synonyms: o-Fluorobenzoic Acid-d4; NSC 10319-d4; 2-Fluorobenzoic Acid-d4

Database IDs

• CAS Number: 646502-89-8
• PubChem SID: 162263217
• PubChem CID: 71316811

CALCULATED PROPERTIES

• Acid pKa: 3.308875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4008987
• LogD (pH = 7.4): -1.6506753
• Log P: 1.7735306
• Molar Refractivity: 33.5306 cm^3
• Polarizability: 12.433111 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F588382

Labelled Meclofenamic Acid intermediate.

REFERENCES

• Vernier, W., et al.: Bioorg. Med. Chem., 18, 7144 (2010)
• Freeman-Cook, K., et al.: J. Med. Chem., 53, 5895 (2010)